Citral (E)
precursor
Showing entry for Citral (E)
Identification
- PhytoHub ID
- PHUB001804
- Name
- Citral (E)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 152.237
- Monoisotopic Mass
- 152.120115135
- Chemical Formula
- C10H16O
- IUPAC Name
- (2E)-3,7-dimethylocta-2,6-dienal
- InChI Key
- WTEVQBCEXWBHNA-JXMROGBWSA-N
- InChI Identifier
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
- SMILES
CC(C)=CCC\C(C)=C\C=O
- Structure
Structure for Citral (E)
Calculated Properties
- Solubility (ALOGPS)
- 4.00e-01 g/l
- LogS (ALOGPS)
- -2.58
- LogP (ALOGPS)
- 3.37
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 17.07
- Refractivity
- 50.12409999999999
- Polarizability
- 18.57149640932849
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.056096067340819
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PeakForestCompound
- 000037
Taxonomy as Precursor
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Monoterpenoids
- Direct Parent Name
- Acyclic monoterpenoids
- Alternative Parent Names
- ["Enals", "Hydrocarbon derivatives", "Medium-chain aldehydes", "Organic oxides"]
- External Descriptor Annotations
- ["Acyclic monoterpenoids", "Linear monoterpenes", "enal", "monoterpenoid"]
- Substituent Names
- ["Acyclic monoterpenoid", "Aldehyde", "Aliphatic acyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Hydrocarbon derivative", "Medium-chain aldehyde", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Ginseng | Herbs and Spices | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Citral (E) | 8-hydroxy-3,7-dimethyl-2,6-octadienal | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H16O2 | 168.115029755 | ||||
| Citral (E) | 3,7-dimethyl-2,6-octadienedial | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H14O2 | 166.099379691 | ||||
| Citral (E) | 3-hydroxy-3,7-dimethyl-6-octenedioic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H16O5 | 216.099773615 | ||||
| Citral (E) | 3,7-dimethyl-6-octenedioic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H16O4 | 200.104858995 | ||||
| Citral (E) | 3,8-dihydroxy-3,7-dimethyl-6-octenoic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H18O4 | 202.12050906 | ||||
| Citral (E) | Geranic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H16O2 | 168.115029755 |
Inter-Individual Variations Metabolism
No data on inter-individual variations available